(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one

C25H31N3OS — CID 40565685

IUPAC(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C25H31N3OS/c1-3-21-13-9-10-17-27(21)24(29)19(2)30-25-26-22-14-7-8-15-23(22)28(25)18-16-20-11-5-4-6-12-20/h4-8,11-12,14-15,19,21H,3,9-10,13,16-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyQXMTYPJEYFVPQE-CTNGQTDRSA-N
MW421.61 g/mol
LogP5.55
Rot. Bonds7

About (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one (PubChem CID 40565685) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
PubChem CID40565685
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C25H31N3OS/c1-3-21-13-9-10-17-27(21)24(29)19(2)30-25-26-22-14-7-8-15-23(22)28(25)18-16-20-11-5-4-6-12-20/h4-8,11-12,14-15,19,21H,3,9-10,13,16-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyQXMTYPJEYFVPQE-CTNGQTDRSA-N
XLogP5.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 55309208
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
N-carbamoyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4875315
1-(2-ethylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761223
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 9263915
1-(2-ethylpiperidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propan-1-one
CID 46545523
1-(2-ethylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 84603272
(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 40716255

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one (CID 40565685) is (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one is CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nc2ccccc2n1CCc1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one?
The InChIKey is QXMTYPJEYFVPQE-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-3-21-13-9-10-17-27(21)24(29)19(2)30-25-26-22-14-7-8-15-23(22)28(25)18-16-20-11-5-4-6-12-20/h4-8,11-12,14-15,19,21H,3,9-10,13,16-18H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one?
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one has a molecular weight of 421.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 40565685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).